(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C24H25ClFN3O2 — CID 91905959

IUPAC(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@H]2C(=O)N1CCN1CCc2ccccc2C1
InChIInChI=1S/C24H25ClFN3O2/c25-22-11-19(26)6-5-18(22)13-28-14-20-21(15-28)24(31)29(23(20)30)10-9-27-8-7-16-3-1-2-4-17(16)12-27/h1-6,11,20-21H,7-10,12-15H2/t20-,21+
InChIKeyYZDQGYZAGZPILI-OYRHEFFESA-N
MW441.93 g/mol
LogP2.95
Rot. Bonds5

About (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91905959) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91905959
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@H]2C(=O)N1CCN1CCc2ccccc2C1
InChIInChI=1S/C24H25ClFN3O2/c25-22-11-19(26)6-5-18(22)13-28-14-20-21(15-28)24(31)29(23(20)30)10-9-27-8-7-16-3-1-2-4-17(16)12-27/h1-6,11,20-21H,7-10,12-15H2/t20-,21+
InChIKeyYZDQGYZAGZPILI-OYRHEFFESA-N
XLogP2.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4882509
5-[(4-Chlorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905964
5-[(2-Fluorophenyl)methyl]-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905955
(3aR,6aS)-5-(3-chloro-4-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916060
(3aR,6aS)-5-(4-chloro-3-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916065
[1-(2-chloro-6-fluorobenzyl)piperidin-4-yl](3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 5109765
5-[(2,4-Difluorophenyl)methyl]-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905957
5-[(5-Chloro-2-fluorophenyl)methyl]-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-YL)ethyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905958
5-[(5-Chloro-2-fluorophenyl)methyl]-2-(2-phenylethyl)-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905971
(3aR,6aS)-2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-5-(4-fluorobenzyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916043
(3aR,6aS)-5-(3-chloro-2-fluorobenzyl)-2-phenethyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916062
(3aR,6aS)-5-(2-chloro-4-fluorobenzyl)-2-[3-(2-oxo-1-pyrrolidinyl)propyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91916100

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91905959) is (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@H]2C(=O)N1CCN1CCc2ccccc2C1.
What is the InChIKey of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is YZDQGYZAGZPILI-OYRHEFFESA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c25-22-11-19(26)6-5-18(22)13-28-14-20-21(15-28)24(31)29(23(20)30)10-9-27-8-7-16-3-1-2-4-17(16)12-27/h1-6,11,20-21H,7-10,12-15H2/t20-,21+.
What are the key properties of (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 441.93 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91905959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).